5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H19N3O6S — CID 6814047

IUPAC5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C21H19N3O6S/c1-3-12-5-7-14(8-6-12)23-20(27)15(19(26)22-21(23)31)9-13-10-16(24(28)29)18(25)17(11-13)30-4-2/h5-11,25H,3-4H2,1-2H3,(H,22,26,31)
InChIKeyVYSIIBGQIUAOQE-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.09
Rot. Bonds6

About 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6814047) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6814047
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C21H19N3O6S/c1-3-12-5-7-14(8-6-12)23-20(27)15(19(26)22-21(23)31)9-13-10-16(24(28)29)18(25)17(11-13)30-4-2/h5-11,25H,3-4H2,1-2H3,(H,22,26,31)
InChIKeyVYSIIBGQIUAOQE-UHFFFAOYSA-N
XLogP3.09
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5129256
(5Z)-1-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6860080
5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4647110
2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-iodophenoxy]acetic acid
CID 126388795
5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6794654
(2S)-2-[2-ethoxy-4-[(Z)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2244025
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6790659
(5E)-5-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383690
(5Z)-1-(4-ethylphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2173854
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126385618
2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid
CID 124549177
2-[4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2251625

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6814047) is 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VYSIIBGQIUAOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-3-12-5-7-14(8-6-12)23-20(27)15(19(26)22-21(23)31)9-13-10-16(24(28)29)18(25)17(11-13)30-4-2/h5-11,25H,3-4H2,1-2H3,(H,22,26,31).
What are the key properties of 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 441.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6814047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).